8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole

C26H21FN4S — CID 67681313

IUPAC8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCCCc1nc2c(ccc3c4ccc(-c5ccc(-c6cnc(C)[nH]6)c(F)c5)cc4sc32)[nH]1
InChIInChI=1S/C26H21FN4S/c1-3-4-24-30-21-10-9-18-17-7-5-16(12-23(17)32-26(18)25(21)31-24)15-6-8-19(20(27)11-15)22-13-28-14(2)29-22/h5-13H,3-4H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySWCLUBNFBINCQX-UHFFFAOYSA-N
MW440.55 g/mol
LogP7.39
Rot. Bonds4

About 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole

8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole (PubChem CID 67681313) has the molecular formula C26H21FN4S and a molecular weight of 440.55 g/mol. Its IUPAC name is 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole.

Molecular Properties

Compound Name8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole
PubChem CID67681313
Molecular FormulaC26H21FN4S
Molecular Weight440.55 g/mol
Exact Mass440.15
IUPAC Name8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCCCc1nc2c(ccc3c4ccc(-c5ccc(-c6cnc(C)[nH]6)c(F)c5)cc4sc32)[nH]1
InChIInChI=1S/C26H21FN4S/c1-3-4-24-30-21-10-9-18-17-7-5-16(12-23(17)32-26(18)25(21)31-24)15-6-8-19(20(27)11-15)22-13-28-14(2)29-22/h5-13H,3-4H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySWCLUBNFBINCQX-UHFFFAOYSA-N
XLogP7.39
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The IUPAC name of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole (CID 67681313) is 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole.
What is the SMILES notation for 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The canonical SMILES for 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole is CCCc1nc2c(ccc3c4ccc(-c5ccc(-c6cnc(C)[nH]6)c(F)c5)cc4sc32)[nH]1.
What is the InChIKey of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The InChIKey is SWCLUBNFBINCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4S/c1-3-4-24-30-21-10-9-18-17-7-5-16(12-23(17)32-26(18)25(21)31-24)15-6-8-19(20(27)11-15)22-13-28-14(2)29-22/h5-13H,3-4H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole?
8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole has a molecular weight of 440.55 g/mol, XLogP of 7.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole is sourced from PubChem (CID 67681313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).